Abstract
Inelastic incoherent neutron scattering (IINS) spectra were obtained at 10 K for normal and deuterated l-serine. The geometry of l-serine molecule was optimized for the zwitterion form using ab initio HF, MP2 and DFT (B3LYP) levels with 6-31G* and 6-311++G** basis sets. The theoretical frequencies of normal and d 4- l-serine were compared with IINS spectra. Normal coordinate analysis and band assignments based on ab initio calculations and experimental data were presented. IINS frequencies due to the out-of-plane γ(N–H…O) hydrogen bond motions were observed and identified.
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